4-bromo-3-pyrrol-1-ylbenzoic acid

C11H8BrNO2 — CID 107812762

IUPAC4-bromo-3-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1ccc(Br)c(-n2cccc2)c1
InChIInChI=1S/C11H8BrNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h1-7H,(H,14,15)
InChIKeyABVPRQNDDTZHJB-UHFFFAOYSA-N
MW266.09 g/mol
LogP2.94
Rot. Bonds2

About 4-bromo-3-pyrrol-1-ylbenzoic acid

4-bromo-3-pyrrol-1-ylbenzoic acid (PubChem CID 107812762) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is 4-bromo-3-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-pyrrol-1-ylbenzoic acid
PubChem CID107812762
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name4-bromo-3-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1ccc(Br)c(-n2cccc2)c1
InChIInChI=1S/C11H8BrNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h1-7H,(H,14,15)
InChIKeyABVPRQNDDTZHJB-UHFFFAOYSA-N
XLogP2.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-bromo-5-carboxyphenolate
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4-bromo-3-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid
CID 107813666
4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid
CID 107814419
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
4-bromo-3-(1,2,4-triazol-4-yl)benzamide
CID 56737242
4-bromo-3-(1,2,4-triazol-4-yl)benzoyl chloride
CID 56737243
4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 107813615
2-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 83487988
4-methyl-3-pyrrol-1-ylbenzamide
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2-bromoterephthalic acid;dihydrochloride
CID 175123722

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-pyrrol-1-ylbenzoic acid?
The IUPAC name of 4-bromo-3-pyrrol-1-ylbenzoic acid (CID 107812762) is 4-bromo-3-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 4-bromo-3-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 4-bromo-3-pyrrol-1-ylbenzoic acid is O=C(O)c1ccc(Br)c(-n2cccc2)c1.
What is the InChIKey of 4-bromo-3-pyrrol-1-ylbenzoic acid?
The InChIKey is ABVPRQNDDTZHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h1-7H,(H,14,15).
What are the key properties of 4-bromo-3-pyrrol-1-ylbenzoic acid?
4-bromo-3-pyrrol-1-ylbenzoic acid has a molecular weight of 266.09 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 107812762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).